(2S)-2-{[(10S)-13,14-dimethoxy-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]amino}-3-phenylpropanoic acid

• ChemBase ID: 184615
• Molecular Formular: C30H34N2O5
• Molecular Mass: 502.60136
• Monoisotopic Mass: 502.2467722
• SMILES: C12=C(N3[C@H](c4c(cc(c(c4)OC)OC)CC3)C/C/1=N\[C@H](C(=O)O)Cc1ccccc1)CC(CC2=O)(C)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN1[C@H]2C/C(=N\[C@H](C(=O)O)Cc2ccccc2)/C2=C1CC(CC2=O)(C)C
• InChI: InChI=1S/C30H34N2O5/c1-30(2)16-24-28(25(33)17-30)21(31-22(29(34)35)12-18-8-6-5-7-9-18)15-23-20-14-27(37-4)26(36-3)13-19(20)10-11-32(23)24/h5-9,13-14,22-23H,10-12,15-17H2,1-4H3,(H,34,35)/t22-,23-/m0/s1
• InChIKey: YCYOOZDOGMBHED-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(10S)-13,14-dimethoxy-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]amino}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{[(10S)-13,14-dimethoxy-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]amino}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164240525
• PubChem CID: 6851045

CALCULATED PROPERTIES

• Acid pKa: 1.6827394
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1686797
• LogD (pH = 7.4): 1.6091677
• Log P: 2.170308
• Molar Refractivity: 142.5733 cm^3
• Polarizability: 54.363743 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: C2H5OH
• Description: Z/E & Conformers
• Classification: Rare Derivatives of Natural Compounds